CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17901_s0 (6702)

Formula C₈H₁₄O₇

MW 222.19

InChIKey ILLOJQCWUBEHBA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.34

logP -2.6506

PSA 116.45

MR 45.4732

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -303.51098

PM7_Total_Energy_ev -3238.97549

PM7_Electronic_Energy_ev -18497.17206

PM7_Dipole_Debye 1.27067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.777

PM7_LUMO_Energy_ev 0.875

PM7_COSMO_Area_square_ang 235.33

PM7_COSMO_Volue_cubic_ang 244.65

PM7_Electron_Affinity_ev -0.875

PM7_Ionization_Energy_ev 10.777

PM7_Energy_Gap_ev 11.652

PM7_Global_Hardness_ev 5.826

PM7_Global_Softness_ev 0.17164435290078955

PM7_Chemical_Potential_ev -4.951

PM7_Electronigativity_ev 4.951

PM7_Back_Donation_Energy_ev -1.4565

PM7_Electrophilicity_ev 2.1037076038448337

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methyl acetate

SMILES C(=O)(C)OCC1C(C(C(C(O1)O)O)O)O

Canonical_SMILES CC(=O)OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C8H14O7/c1-3(9)14-2-4-5(10)6(11)7(12)8(13)15-4/h4-8,10-13H,2H2,1H3

InChI_3D 1S/C8H14O7/c1-3(9)14-2-4-5(10)6(11)7(12)8(13)15-4/h4-8,10-13H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1

AuxInfo 1/0/N:7,8,1,5,3,2,4,6,9,12,11,13,14,15,10/rA:29cCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1;s5;d1;s5s6;s2;s3;s4;s6;s1s8;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s11;s12;s13;s14;/rC:-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.1494,5.1912,0;-1.4725,3.1448,0;-3.4435,3.4843,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-1.8182,4.0831,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-3.6186,5.0184,0;-3.3223,5.6604,0;-2.6802,5.3641,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;

Duplicates ChEBI17901_s0;ChEBI62111;ChEBI189030_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17901_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17901_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17901_s0.sdf

Formula	C₈H₁₄O₇
MW	222.19
InChIKey	ILLOJQCWUBEHBA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.34
logP	-2.6506
PSA	116.45
MR	45.4732
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-303.51098
PM7_Total_Energy_ev	-3238.97549
PM7_Electronic_Energy_ev	-18497.17206
PM7_Dipole_Debye	1.27067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.777
PM7_LUMO_Energy_ev	0.875
PM7_COSMO_Area_square_ang	235.33
PM7_COSMO_Volue_cubic_ang	244.65
PM7_Electron_Affinity_ev	-0.875
PM7_Ionization_Energy_ev	10.777
PM7_Energy_Gap_ev	11.652
PM7_Global_Hardness_ev	5.826
PM7_Global_Softness_ev	0.17164435290078955
PM7_Chemical_Potential_ev	-4.951
PM7_Electronigativity_ev	4.951
PM7_Back_Donation_Energy_ev	-1.4565
PM7_Electrophilicity_ev	2.1037076038448337
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methyl acetate
SMILES	C(=O)(C)OCC1C(C(C(C(O1)O)O)O)O
Canonical_SMILES	CC(=O)OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C8H14O7/c1-3(9)14-2-4-5(10)6(11)7(12)8(13)15-4/h4-8,10-13H,2H2,1H3
InChI_3D	1S/C8H14O7/c1-3(9)14-2-4-5(10)6(11)7(12)8(13)15-4/h4-8,10-13H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1
AuxInfo	1/0/N:7,8,1,5,3,2,4,6,9,12,11,13,14,15,10/rA:29cCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1;s5;d1;s5s6;s2;s3;s4;s6;s1s8;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s11;s12;s13;s14;/rC:-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.1494,5.1912,0;-1.4725,3.1448,0;-3.4435,3.4843,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-1.8182,4.0831,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-3.6186,5.0184,0;-3.3223,5.6604,0;-2.6802,5.3641,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;
Duplicates	ChEBI17901_s0;ChEBI62111;ChEBI189030_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17901_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17901_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17901_s0.sdf